Molecular Structure of 1-Germatrahol and its Complex With Chloroform

作者：Voronkov M G^*; Korlyukov A A; Zelbst E A; Knyazev S P; Vasilev I M; Chernyshev E A; Antipin M Yu

来源：Journal of Structural Chemistry, 2010, 51(4): 719-724.

DOI：10.1007/s10947-010-0106-z

• molecular system
• germatranes
• germatranol
• hydrogen bonds
• short intermolecular contacts

The crystal structures of anhydrous 1-germatranol and its complex with HCCl(3) are centrosymmetrical dimers because of their intermolecular hydrogen bonds. In the germatranol crystal, the axial and equatorial oxygen atoms of its two molecules are hydrogen bonded into an eight-membered coordination cycle. In the complex with HCCl(3), the two molecules of germatranol are likewise linked in dimers, and both axial oxygen atoms are H bonded with HCCl(3). In the investigated structures, the axial Ge-O bond is shorter than the equatorial ones. Depending on the number and strength of the hydrogen bonds, the interatomic Ge-O and Ge a dagger N distances change markedly. The quantitative estimates of the H bond energy are obtained from quantum chemical calculations of the model systems containing 1-germatranol and HCCl(3) molecules.

• 出版日期2010-8